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https://www.readbyqxmd.com/read/29454290/ligand-based-computer-aided-drug-design-reveals-new-tropomycin-receptor-kinase-a-trka-inhibitors
#1
Rand Shahin, Iman Mansi, Lubna Swellmeen, Tahani Alwidyan, Nabil Al-Hashimi, Yaser Al-Qarar'h, Omar Shaheen
Targeting tropomycin kinase A (TrkA) by small molecule inhibitors is considered as a promising strategy for treating several human cancers. To achieve this goal, a ligand based QSAR model was applied using the Discovery studio 4.5 (DS 4.5). Hence, a total list of 161 TrkA inhibitors was investigated. The TrkA inhibitors were extensively explored to detect their optimal physicochemical properties and pharmacophoric binding modes, which were converted into numeric descriptors and allowed to compete within the context of the Genetic Function Algorithm (GFA) approximations to find the subset of terms that correlates best with the activity...
January 13, 2018: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29453188/web-based-alcohol-smoking-and-substance-involvement-screening-test-results-for-the-general-spanish-population-cross-sectional-study
#2
Juan A Lopez-Rodriguez, Gabriel Rubio Valladolid
BACKGROUND: Information technology in health sciences could be a screening tool of great potential and has been shown to be effective in identifying single-drug users at risk. Although there are many published tests for single-drug screening, there is a gap for concomitant drug use screening in general population. The ASSIST (Alcohol, Smoking and Substance Involvement Screening Test) website was launched on February 2015 in Madrid, Spain, as a tool to identify those at risk. OBJECTIVE: The aim of this study was to describe the use of a tool and to analyze profiles of drug users, their consumption patterns, and associated factors...
February 16, 2018: Journal of Medical Internet Research
https://www.readbyqxmd.com/read/29451783/sufex-click-chemistry-enabled-late-stage-drug-functionalization
#3
Zilei Liu, Jie Li, Suhua Li, Gencheng Li, K Barry Sharpless, Peng Wu
Sulfur(VI) Fluoride Exchange (SuFEx) is a new family of click chemistry transformations which relies on readily available materials to produce compounds bearing the S VI -F motif. The potential of SuFEx in drug discovery has just started to be explored. We report the first method of SuFEx chemistry for the conversion of phenolic compounds to their respective arylfluorosulfate derivatives in situ in 96-well plates. This method is compatible with automated synthesis and screening to quickly assess the biological activities of the in situ generated, crude products...
February 16, 2018: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29451361/development-of-a-focused-library-of-triazole-linked-privileged-structure-based-conjugates-leading-to-the-discovery-of-novel-phenotypic-hits-against-protozoan-parasitic-infections
#4
Elisa Uliassi, Lorna Piazzi, Federica Belluti, Andrea Mazzanti, Marcel Kaiser, Reto Brun, Carolina B Moraes, Lucio H Freitas-Junior, Sheraz Gul, Maria Kuzikov, Bernhard Ellinger, Chiara Borsari, Maria Paola Costi, Maria Laura Bolognesi
Protozoan infections caused by Plasmodium, Leishmania, and Trypanosoma spp. contribute significantly to the burden of infectious diseases worldwide, causing severe morbidity and mortality. The inadequacy of available treatments calls for cost- and time-effective drug discovery endeavors. To this end, we envisaged the triazole linkage of privileged structures as an effective drug design strategy to generate a focused library of high-quality compounds. The versatility of this approach was combined with the feasibility of a phenotypic assay, integrated with early ADME-tox profiling...
February 16, 2018: ChemMedChem
https://www.readbyqxmd.com/read/29450233/pharmacogenomics-guided-policy-in-opioid-use-disorder-oud-management-an-ethnically-diverse-case-based-approach
#5
Earl B Ettienne, Edwin Chapman, Mary Maneno, Adaku Ofoegbu, Bradford Wilson, Beverlyn Settles-Reaves, Melissa Clarke, Georgia Dunston, Kevin Rosenblatt
Introduction: Opioid use disorder (OUD) is characterized by a problematic pattern of opioid use leading to clinically-significant impairment or distress. Opioid agonist treatment is an integral component of OUD management, and buprenorphine is often utilized in OUD management due to strong clinical evidence for efficacy. However, interindividual genetic differences in buprenorphine metabolism may result in variable treatment response, leaving some patients undertreated and at increased risk for relapse...
December 2017: Addictive Behaviors Reports
https://www.readbyqxmd.com/read/29447624/substance-use-among-students-in-thailand
#6
Pimpisa Chomsri, Apinun Aramrattana, Penprapa Siviroj, Surinporn Likhitsathian
This study explored substance use prevalence, level of risk, and associated factors, especially related to binge drinking. A cross-sectional study was conducted among 306 students using questionnaires and the Alcohol, Smoking, and Substance Involvement Screening Test-Youth screening tool. The associations between binge drinking and risk factors were analyzed by generalized linear models. Our results showed current prevalence rates of alcohol, tobacco, and drugs use were 56.9%, 22.9%, and 2.3%, respectively...
February 15, 2018: Journal of Ethnicity in Substance Abuse
https://www.readbyqxmd.com/read/29447108/introducing-a-simple-model-system-for-binding-studies-of-known-and-novel-inhibitors-of-ampk-a-therapeutic-target-for-prostate-cancer
#7
Rakesh Kumar, Ranjana Maurya, Shweta Saran
Prostate cancer (PC) is one of the leading cancers in men, raising a serious health issue worldwide. Due to lack of suitable biomarker, their inhibitors and the platform for testing those inhibitors result in poor prognosis of PC. AMPK (AMP-activated protein kinase) is a highly conserved protein kinase found in eukaryotes that is involved in growth and development, and also acts as a therapeutic target for PC. The aim of the present study is to identify novel potent inhibitors of AMPK and propose a simple cellular model system for understanding its biology...
February 15, 2018: Journal of Biomolecular Structure & Dynamics
https://www.readbyqxmd.com/read/29447061/models-to-predict-hepatitis-b-virus-infection-among-patients-with-cancer-undergoing-systemic-anticancer-therapy-a-prospective-cohort-study
#8
Jessica P Hwang, Anna S Lok, Michael J Fisch, Scott B Cantor, Andrea Barbo, Heather Y Lin, Jessica T Foreman, John M Vierling, Harrys A Torres, Bruno P Granwehr, Ethan Miller, Cathy Eng, George R Simon, Sairah Ahmed, Alessandra Ferrajoli, Jorge Romaguera, Maria E Suarez-Almazor
Purpose Most patients with cancer are not screened for hepatitis B virus (HBV) infection before undergoing anticancer therapy, and optimal screening strategies are unknown. We sought to develop selective HBV screening strategies for patients who require systemic anticancer therapy. Methods This prospective cohort study included adults age ≥ 18 years with solid or hematologic malignancies who received systemic anticancer therapy at a comprehensive cancer center during 2013 and 2014. Patients underwent hepatitis B surface antigen, hepatitis B core antibody, and hepatitis B surface antibody testing, and completed a 19-question modified Centers for Disease Control and Prevention (CDC) HBV survey...
February 15, 2018: Journal of Clinical Oncology: Official Journal of the American Society of Clinical Oncology
https://www.readbyqxmd.com/read/29445972/design-and-validation-of-an-osteochondral-bioreactor-for-the-screening-of-treatments-for-osteoarthritis
#9
Derek A Nichols, Inderbir S Sondh, Steven R Litte, Paolo Zunino, Riccardo Gottardi
Bioreactors are systems that can be used to monitor the response of tissues and cells to candidate drugs. Building on the experience developed in the creation of an osteochondral bioreactor, we have designed a new 3D printed system, which allows optical access to the cells throughout testing for in line monitoring. Because of the use of 3D printing, the fluidics could be developed in the third dimension, thus maintaining the footprint of a single well of a typical 96 well plate. This new design was optimized to achieve the maximum fluid transport through the central chamber, which corresponds to optimal nutrient or drug exposure...
February 14, 2018: Biomedical Microdevices
https://www.readbyqxmd.com/read/29444667/in-vitro-antileishmanial-and-cytotoxicity-activities-of-essential-oils-from-haplophyllum-tuberculatum-a-juss-leaves-stems-and-aerial-parts
#10
Assia Hamdi, Joanne Bero, Claire Beaufay, Guido Flamini, Zohra Marzouk, Yvan Vander Heyden, Joelle Quetin-Leclercq
BACKGROUND: Plants used for traditional medicine produce diverse and complex secondary metabolites exhibiting various medicinal properties. The medicinal plant Haplophyllum tuberculatum is used by native people against malaria and parasitic infections. METHODS: In this study and in order to contribute for the search of new natural drugs for leishmaniasis, the essential oils of H. tuberculatum leaves, stems and aerial parts (leaves+stems) collected in two different periods, 2013 and 2015, and their components by GC/FID and GC/MS analyses were investigated...
February 14, 2018: BMC Complementary and Alternative Medicine
https://www.readbyqxmd.com/read/29444187/a-real-time-monitoring-platform-of-myogenesis-regulators-using-double-fluorescent-labeling
#11
Etai Sapoznik, Guoguang Niu, Yu Zhou, Peter M Prim, Tracy L Criswell, Shay Soker
Real-time, quantitative measurement of muscle progenitor cell (myoblast) differentiation is an important tool for skeletal muscle research and identification of drugs that support skeletal muscle regeneration. While most quantitative tools rely on sacrificial approach, we developed a double fluorescent tagging approach, which allows for dynamic monitoring of myoblast differentiation through assessment of fusion index and nuclei count. Fluorescent tagging of both the cell cytoplasm and nucleus enables monitoring of cell fusion and the formation of new myotube fibers, similar to immunostaining results...
2018: PloS One
https://www.readbyqxmd.com/read/29443789/polymorphisms-of-drug-metabolizing-enzyme-cyp2e1-in-chinese-uygur-population
#12
Linhao Zhu, Yongjun He, Fanglin Niu, Mengdan Yan, Jing Li, Dongya Yuan, Tianbo Jin
Pharmacogenetics is the genetic basis of pharmacokinetics, genetic testing, and clinical management in diseases. Evaluation about genetic alterations of drug metabolizing enzymes in human genome contributes toward understanding the interindividual and interethnic variability for clinical response to potential toxicants. CYP2E1 gene encodes a drug-metabolizing enzyme that metabolizes mostly small, polar molecules, including toxic laboratory chemicals. The aim of this study was to investigate CYP2E1 polymorphisms and gene profile in a Chinese Uygur population...
February 2018: Medicine (Baltimore)
https://www.readbyqxmd.com/read/29443096/color-spot-test-as-a-presumptive-tool-for-the-rapid-detection-of-synthetic-cathinones
#13
Morgan Philp, Ronald Shimmon, Mark Tahtouh, Shanlin Fu
Synthetic cathinones are a large class of new psychoactive substances (NPS) that are increasingly prevalent in drug seizures made by law enforcement and other border protection agencies globally. Color testing is a presumptive identification technique indicating the presence or absence of a particular drug class using rapid and uncomplicated chemical methods. Owing to their relatively recent emergence, a color test for the specific identification of synthetic cathinones is not currently available. In this study, we introduce a protocol for the presumptive identification of synthetic cathinones, employing three aqueous reagent solutions: copper(II) nitrate, 2,9-dimethyl-1,10-phenanthroline (neocuproine) and sodium acetate...
February 5, 2018: Journal of Visualized Experiments: JoVE
https://www.readbyqxmd.com/read/29440675/in-vitro-patient-derived-3d-mesothelioma-tumor-organoids-facilitate-patient-centric-therapeutic-screening
#14
Andrea R Mazzocchi, Shiny A P Rajan, Konstantinos I Votanopoulos, Adam R Hall, Aleksander Skardal
Variability in patient response to anti-cancer drugs is currently addressed by relating genetic mutations to chemotherapy through precision medicine. However, practical benefits of precision medicine to therapy design are less clear. Even after identification of mutations, oncologists are often left with several drug options, and for some patients there is no definitive treatment solution. There is a need for model systems to help predict personalized responses to chemotherapeutics. We have microengineered 3D tumor organoids directly from fresh tumor biopsies to provide patient-specific models with which treatment optimization can be performed before initiation of therapy...
February 13, 2018: Scientific Reports
https://www.readbyqxmd.com/read/29440177/ponatinib-shows-potent-antitumor-activity-in-small-cell-carcinoma-of-the-ovary-hypercalcemic-type-sccoht-through-multi-kinase-inhibition
#15
Jessica D Lang, William P D Hendricks, Krystal A Orlando, Hongwei Yin, Jeffrey Kiefer, Pilar Ramos, Ritin Sharma, Patrick Pirrotte, Elizabeth A Raupach, Chris Sereduk, Nanyun Tang, Winnie S Liang, Megan Washington, Salvatore J Facista, Victoria L Zismann, Emily M Cousins, Michael B Major, Yemin Wang, Anthony N Karnezis, Aleksandar Sekulic, Ralf Hass, Barbara C Vanderhyden, Praveen Nair, Bernard E Weissman, David G Huntsman, Jeffrey M Trent
PURPOSE: Small cell carcinoma of the ovary, hypercalcemic type (SCCOHT) is a rare, aggressive ovarian cancer in young women that is universally driven by loss of the SWI/SNF ATPase subunits SMARCA4 and SMARCA2. A great need exists for effective targeted therapies for SCCOHT. EXPERIMENTAL DESIGN: To identify underlying therapeutic vulnerabilities in SCCOHT, we conducted high-throughput siRNA and drug screens. Complementary proteomics approaches profiled kinases inhibited by ponatinib...
February 9, 2018: Clinical Cancer Research: An Official Journal of the American Association for Cancer Research
https://www.readbyqxmd.com/read/29435934/screening-mirna-for-functional-significance-by-3d-cell-culture-system
#16
Bo Han
Cell-based assays play important roles in cell biology and drug discovery. 3D cell culture, which allows cells to grow or interact with their surrounding in all three dimensions, provides more physiological information for the in vivo tests. Here, we describe a tunable collagen-based 3D cell culture system based on collagen material crosslinked with transgluminase, to study the function of miR. Methods including gel handling, proliferation assays, gene, and protein expressions in a 3D setting are described.
2018: Methods in Molecular Biology
https://www.readbyqxmd.com/read/29435161/nonlinear-mixed-effects-dose-response-modeling-in-high-throughput-drug-screens-application-to-melanoma-cell-line-analysis
#17
Kuan-Fu Ding, Emanuel F Petricoin, Darren Finlay, Hongwei Yin, William P D Hendricks, Chris Sereduk, Jeffrey Kiefer, Aleksandar Sekulic, Patricia M LoRusso, Kristiina Vuori, Jeffrey M Trent, Nicholas J Schork
Cancer cell lines are often used in high throughput drug screens (HTS) to explore the relationship between cell line characteristics and responsiveness to different therapies. Many current analysis methods infer relationships by focusing on one aspect of cell line drug-specific dose-response curves (DRCs), the concentration causing 50% inhibition of a phenotypic endpoint (IC50). Such methods may overlook DRC features and do not simultaneously leverage information about drug response patterns across cell lines, potentially increasing false positive and negative rates in drug response associations...
January 12, 2018: Oncotarget
https://www.readbyqxmd.com/read/29435139/quantitative-high-throughput-phenotypic-screening-of-pediatric-cancer-cell-lines-identifies-multiple-opportunities-for-drug-repurposing
#18
Min Shen, Rosita Asawa, Ya-Qin Zhang, Elizabeth Cunningham, Hongmao Sun, Alexander Tropsha, William P Janzen, Eugene N Muratov, Stephen J Capuzzi, Sherif Farag, Ajit Jadhav, Julie Blatt, Anton Simeonov, Natalia J Martinez
Drug repurposing approaches have the potential advantage of facilitating rapid and cost-effective development of new therapies. Particularly, the repurposing of drugs with known safety profiles in children could bypass or streamline toxicity studies. We employed a phenotypic screening paradigm on a panel of well-characterized cell lines derived from pediatric solid tumors against a collection of ∼3,800 compounds spanning approved drugs and investigational agents. Specifically, we employed titration-based screening where compounds were tested at multiple concentrations for their effect on cell viability...
January 12, 2018: Oncotarget
https://www.readbyqxmd.com/read/29432938/first-report-on-antimicrobial-resistance-and-molecular-characterization-of-salmonella-enterica-serotype-typhi-isolated-from-human-specimens-in-luanda-angola
#19
Moisés Francisco, Sofia Santos Costa, Adriana Belas, Jorge Ramos, Isabel Couto, Constança Pomba, Miguel Viveiros
OBJECTIVES: Typhoid fever is a common infection in Africa and in spite of scarce surveillance reports, its incidence is commonly considered high by the Angolan Health system. Drug-resistant Salmonella enterica serotype Typhi has emerged, turning antimicrobial susceptibility testing essential to provide clinical guidance. This is the first report analyzing antimicrobial resistance patterns and population structure of the few S. enterica ser. Typhi isolated from patients with Typhoid fever in Luanda, Angola...
February 9, 2018: Journal of Global Antimicrobial Resistance
https://www.readbyqxmd.com/read/29432603/in-vitro-screening-for-seizure-liability-using-microelectrode-array-technology
#20
Jenifer A Bradley, Harry H Luithardt, Monica R Metea, Christopher J Strock
Drug induced seizure liabilities produce significant compound attrition during drug discovery. Currently available in vitro cytotoxicity assays cannot predict all toxicity mechanisms due to the failure of these assays to predict sublethal target specific electrophysiological liabilities. Identification of seizurogenic and other electrophysiological effects at early stages of the drug development process is important to ensure that safe candidate compounds can be developed while chemical design is taking place, long before these liabilities are discovered in costly preclinical in vivo studies...
February 8, 2018: Toxicological Sciences: An Official Journal of the Society of Toxicology
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